MMsINC Database Search


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MMsINC code: MMs01185790

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)C(C)C

InChI:

InChI=1/C17H23N3O3/c1-5-11(4)20-14-7-6-12(17(22)23)8-13(14)19-15(20)9-18-16(21)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,18,21)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9544 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.91303	SlogP: 3.3396	Reactive groups: 0

Topological Properties
Globularity: 0.0788845	Sterimol/B1: 2.18	Sterimol/B2: 3.50363	Sterimol/B3: 3.87281
Sterimol/B4: 10.0395	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 589.769	Positive charged surface: 379.123	Negative charged surface: 210.646	Volume: 315.5
Hydrophobic surface: 350.864	Hydrophilic surface: 238.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01185791
COMGENEX-ZINC06690424